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2-Hydrazino-3-methyl-1,3-benzothiazol-3-ium
C[n+]1c2ccccc2sc1NN
InChI=1S/C8H9N3S/c1-11-6-4-2-3-5-7(6)12-8(11)10-9/h2-5H,9H2,1H3/p+1
PHOLIFLKGONSGY-UHFFFAOYSA-O
CSID:2635822, http://www.chemspider.com/Chemical-Structure.2635822.html (accessed 07:54, May 20, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 330.88 (Adapted Stein & Brown method) Melting Pt (deg C): 122.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.04E-005 (Modified Grain method) Subcooled liquid VP: 0.000373 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 635.6 log Kow used: 2.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1666e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.508E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.27 (KowWin est) Log Kaw used: -9.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.587 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6617 Biowin2 (Non-Linear Model) : 0.6104 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8008 (weeks ) Biowin4 (Primary Survey Model) : 3.5877 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1638 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3748 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0497 Pa (0.000373 mm Hg) Log Koa (Koawin est ): 11.587 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.03E-005 Octanol/air (Koa) model: 0.0948 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00217 Mackay model : 0.0048 Octanol/air (Koa) model: 0.884 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.2793 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.837 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00349 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5262 Log Koc: 3.721 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.046 (BCF = 11.12) log Kow used: 2.27 (estimated) Volatilization from Water: Henry LC: 1.18E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.661E+007 hours (2.776E+006 days) Half-Life from Model Lake : 7.267E+008 hours (3.028E+007 days) Removal In Wastewater Treatment: Total removal: 2.59 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.49 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000219 1.67 1000 Water 20.2 360 1000 Soil 79.7 720 1000 Sediment 0.0998 3.24e+003 0 Persistence Time: 735 hr
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